3-[2-(3-fluorophenyl)ethyl]-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine

• ChemBase编号: 831144
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(CCc3cc(F)ccc3)CCC1)c2
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C20H22FN5O/c1-25-19-18(23-24-25)11-16(12-22-19)20(27)26-9-3-5-15(13-26)8-7-14-4-2-6-17(21)10-14/h2,4,6,10-12,15H,3,5,7-9,13H2,1H3
• InChIKey: VCLWCTLBNHQELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidine
• 别名: 6-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2537217
• LogD (pH = 7.4): 3.2537224
• Log P: 3.2537224
• 摩尔折射率: 112.0686 cm^3
• 极化性: 38.165264 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4